(S)-2-((2-Amino-6-oxo-1H-purin-9(6H)-yl)methoxy)ethyl 2-amino-3-methylbutanoate hydrochloride

Introduction

CAS No. :	124832-27-5	MDL No. :	MFCD11114398
Formula :	C13H21ClN6O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZCDDBUOENGJMLV-QRPNPIFTSA-N
M.W :	360.80	Pubchem ID :	135398741
Synonyms :	Valaciclovir hydrochloride;L-Valacyclovir (hydrochloride);BW 256U87;BW 256U;Valaciclovir HCl	Chemical Name :	(S)-2-((2-Amino-6-oxo-1H-purin-9(6H)-yl)methoxy)ethyl 2-amino-3-methylbutanoate hydrochloride

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.54
Num. rotatable bonds :	8
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	89.51
TPSA :	151.14 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.19
Log Po/w (WLOGP) :	-0.14
Log Po/w (MLOGP) :	-0.52
Log Po/w (SILICOS-IT) :	-0.24
Consensus Log Po/w :	-0.14

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.95
Solubility :	4.08 mg/ml ; 0.0113 mol/l
Class :	Very soluble
Log S (Ali) :	-2.92
Solubility :	0.431 mg/ml ; 0.0012 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.02
Solubility :	3.42 mg/ml ; 0.00948 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.61

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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